2-ethylsulfanyl-3-phosphonobutanedioic acid

C6H11O7PS — CID 21478380

IUPAC2-ethylsulfanyl-3-phosphonobutanedioic acid
SMILESCCSC(C(=O)O)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H11O7PS/c1-2-15-4(6(9)10)3(5(7)8)14(11,12)13/h3-4H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyYMKJJNPESJXCGM-UHFFFAOYSA-N
MW258.19 g/mol
LogP-0.18
Rot. Bonds6

About 2-ethylsulfanyl-3-phosphonobutanedioic acid

2-ethylsulfanyl-3-phosphonobutanedioic acid (PubChem CID 21478380) has the molecular formula C6H11O7PS and a molecular weight of 258.19 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-phosphonobutanedioic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-3-phosphonobutanedioic acid
PubChem CID21478380
Molecular FormulaC6H11O7PS
Molecular Weight258.19 g/mol
Exact Mass258.00
IUPAC Name2-ethylsulfanyl-3-phosphonobutanedioic acid
SMILESCCSC(C(=O)O)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H11O7PS/c1-2-15-4(6(9)10)3(5(7)8)14(11,12)13/h3-4H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyYMKJJNPESJXCGM-UHFFFAOYSA-N
XLogP-0.18
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-phosphonobutanedioic acid?
The IUPAC name of 2-ethylsulfanyl-3-phosphonobutanedioic acid (CID 21478380) is 2-ethylsulfanyl-3-phosphonobutanedioic acid.
What is the SMILES notation for 2-ethylsulfanyl-3-phosphonobutanedioic acid?
The canonical SMILES for 2-ethylsulfanyl-3-phosphonobutanedioic acid is CCSC(C(=O)O)C(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-ethylsulfanyl-3-phosphonobutanedioic acid?
The InChIKey is YMKJJNPESJXCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O7PS/c1-2-15-4(6(9)10)3(5(7)8)14(11,12)13/h3-4H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13).
What are the key properties of 2-ethylsulfanyl-3-phosphonobutanedioic acid?
2-ethylsulfanyl-3-phosphonobutanedioic acid has a molecular weight of 258.19 g/mol, XLogP of -0.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-phosphonobutanedioic acid is sourced from PubChem (CID 21478380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).